4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde

C12H12OS — CID 131123404

IUPAC4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1cc(C=O)cc2scc(C)c12
InChIInChI=1S/C12H12OS/c1-3-10-4-9(6-13)5-11-12(10)8(2)7-14-11/h4-7H,3H2,1-2H3
InChIKeyQGCPNJHPUYYGAJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP3.58
Rot. Bonds2

About 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde

4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde (PubChem CID 131123404) has the molecular formula C12H12OS and a molecular weight of 204.29 g/mol. Its IUPAC name is 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
PubChem CID131123404
Molecular FormulaC12H12OS
Molecular Weight204.29 g/mol
Exact Mass204.06
IUPAC Name4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde
SMILESCCc1cc(C=O)cc2scc(C)c12
InChIInChI=1S/C12H12OS/c1-3-10-4-9(6-13)5-11-12(10)8(2)7-14-11/h4-7H,3H2,1-2H3
InChIKeyQGCPNJHPUYYGAJ-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-6-methoxy-3-methyl-1-benzothiophene
CID 130985915
4-(bromomethyl)-3-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131053440
3-(bromomethyl)-4-sulfanyl-1-benzothiophene-6-carbaldehyde
CID 131033948
(6-chloro-3-methyl-1-benzothiophen-4-yl)methanol
CID 130884325
4-bromo-3-chloro-1-benzothiophene-6-carbaldehyde
CID 130971687
3-chloro-4-hydroxy-1-benzothiophene-6-carbaldehyde
CID 130805786
3,4,6-trimethyl-1-benzothiophene
CID 20824554
3-bromo-6-(bromomethyl)-4-ethyl-1-benzothiophene
CID 131098238
3-ethyl-4-methylthiophene-2-carbaldehyde
CID 82416519
5-ethyl-3-methyl-1-benzothiophene-7-carbaldehyde
CID 130854642
4-methyl-1,3-benzothiazole-6-carbaldehyde
CID 166070026
5-ethyl-3-methyl-1-benzothiophen-6-ol
CID 131197632

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde (CID 131123404) is 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde is CCc1cc(C=O)cc2scc(C)c12.
What is the InChIKey of 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is QGCPNJHPUYYGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12OS/c1-3-10-4-9(6-13)5-11-12(10)8(2)7-14-11/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde?
4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 204.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 131123404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).